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1.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs. 相似文献
2.
Chris H. Hill Agnete H. Viuff Samantha J. Spratley Stéphane Salamone Stig H. Christensen Randy J. Read Nigel W. Moriarty Henrik H. Jensen Janet E. Deane 《Chemical science》2015,6(5):3075-3086
Krabbe disease is a devastating neurodegenerative disorder characterized by rapid demyelination of nerve fibers. This disease is caused by defects in the lysosomal enzyme β-galactocerebrosidase (GALC), which hydrolyzes the terminal galactose from glycosphingolipids. These lipids are essential components of eukaryotic cell membranes: substrates of GALC include galactocerebroside, the primary lipid component of myelin, and psychosine, a cytotoxic metabolite. Mutations of GALC that cause misfolding of the protein may be responsive to pharmacological chaperone therapy (PCT), whereby small molecules are used to stabilize these mutant proteins, thus correcting trafficking defects and increasing residual catabolic activity in cells. Here we describe a new approach for the synthesis of galacto-configured azasugars and the characterization of their interaction with GALC using biophysical, biochemical and crystallographic methods. We identify that the global stabilization of GALC conferred by azasugar derivatives, measured by fluorescence-based thermal shift assays, is directly related to their binding affinity, measured by enzyme inhibition. X-ray crystal structures of these molecules bound in the GALC active site reveal which residues participate in stabilizing interactions, show how potency is achieved and illustrate the penalties of aza/iminosugar ring distortion. The structure–activity relationships described here identify the key physical properties required of pharmacological chaperones for Krabbe disease and highlight the potential of azasugars as stabilizing agents for future enzyme replacement therapies. This work lays the foundation for new drug-based treatments of Krabbe disease. 相似文献
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Chris Hope 《The Journal of the Operational Research Society》2003,54(11):1167-1176
What strategy should a football (soccer, in American parlance) club adopt when deciding whether to sack its manager? This paper introduces a simple model assuming that a club's objective is to maximize the number of league points that it scores per season. The club's strategy consists of three choices: the length of the honeymoon period during which it will not consider sacking a new manager, the level of the performance trapdoor below which the manager get the sack, and the weight that it will give to more recent games compared to earlier ones. Some data from the last six seasons of the English Premiership are used to calibrate the model. At this early stage of the research, the best strategy appears to have only a short honeymoon period of eight games (much less than the actual shortest period of 12 games), to set the trapdoor at 0.74 points per game, and to put 47% of the weight on the last five games. A club adopting this strategy would obtain on average 56.8 points per season, compared to a Premiership average of 51.8 points. 相似文献
8.
F. Meyer 《Fresenius' Journal of Analytical Chemistry》1885,24(1):617
Ohne Zusammenfassung 相似文献
9.
Chris Pollett 《Archive for Mathematical Logic》2003,42(5):469-488
The paper establishes lower bounds on the provability of 𝒟=NP and the MRDP theorem in weak fragments of arithmetic. The
theory I
5
E
1
is shown to be unable to prove 𝒟=NP. This non-provability result is used to show that I
5
E
1
cannot prove the MRDP theorem. On the other hand it is shown that I
1
E
1
proves 𝒟 contains all predicates of the form (∀i≤|b|)P(i,x)^Q(i,x) where ^ is =, <, or ≤, and I
0
E
1
proves 𝒟 contains all predicates of the form (∀i≤b)P(i,x)=Q(i,x). Here P and Q are polynomials. A conjecture is made that 𝒟 contains NLOGTIME. However, it is shown that this conjecture would not be sufficient
to imply 𝒟=N P. Weak reductions to equality are then considered as a way of showing 𝒟=NP. It is shown that the bit-wise less than predicate,
≤2, and equality are both co-NLOGTIME complete under FDLOGTIME reductions. This is used to show that if the FDLOGTIME functions
are definable in 𝒟 then 𝒟=N P.
Received: 13 July 2001 / Revised version: 9 April 2002 /
Published online: 19 December 2002
Key words or phrases: Bounded Arithmetic – Bounded Diophantine Complexity 相似文献
10.
J. R. Lindle W. W. Bewley I. Vurgaftman J. R. Meyer J. L. Johnson M. L. Thomas W. E. Tennant 《Physica E: Low-dimensional Systems and Nanostructures》2004,20(3-4):558
A self-referencing, optical modulation technique was used to measure the negative luminescence efficiencies of an array of mid-wave infrared HgCdTe photodiodes with cutoff wavelength 4.6 μm as a function of sample temperature. The internal efficiency at a wavelength of 4 μm was 93% at 295 K, and nearly independent of temperature in the 240–300 K range. This corresponds to an apparent temperature reduction >50 K at room temperature and >30 K at 240 K. Moreover, the reverse-bias saturation current density was only 0.13 A/cm2. The measured transmission and emission spectra were simulated using empirical HgCdTe absorption formulas from the literature. 相似文献